GENERAL INFO

Title: 000210352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1619.06861144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7114 1.2835 -0.8883 4.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4406 -121.1284 -133.7157 -19.6200 -0.0717 -2.6379

JOB |

Energies

Energy Value Units
SCF Done: -1619.06851587 Eh
Zero-point correction 0.296036 Eh
Thermal correction to Energy 0.318266 Eh
Thermal correction to Enthalpy 0.319210 Eh
Thermal correction to Gibbs Free Energy 0.239395 Eh
Sum of electronic and zero-point Energies -1618.772480 Eh
Sum of electronic and thermal Energies -1618.750250 Eh
Sum of electronic and thermal Enthalpies -1618.749306 Eh
Sum of electronic and thermal Free Energies -1618.829121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7131 -1.4046 -0.6710 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8246 -120.6726 -134.4278 -21.0186 4.0357 0.1971

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